ethyl 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylsulfamoyl)-2-methylindol-3-yl]benzoate

C24H28FN3O4S — CID 130340811

IUPACethyl 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylsulfamoyl)-2-methylindol-3-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2c(C)n(C/C(F)=C/CN)c3ccc(S(=O)(=O)N(C)C)cc23)c1
InChIInChI=1S/C24H28FN3O4S/c1-5-32-24(29)18-8-6-7-17(13-18)23-16(2)28(15-19(25)11-12-26)22-10-9-20(14-21(22)23)33(30,31)27(3)4/h6-11,13-14H,5,12,15,26H2,1-4H3/b19-11-
InChIKeyNXNSCGDXGSAYPX-ODLFYWEKSA-N
MW473.57 g/mol
LogP3.86
Rot. Bonds8

About ethyl 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylsulfamoyl)-2-methylindol-3-yl]benzoate

ethyl 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylsulfamoyl)-2-methylindol-3-yl]benzoate (PubChem CID 130340811) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is ethyl 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylsulfamoyl)-2-methylindol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylsulfamoyl)-2-methylindol-3-yl]benzoate
PubChem CID130340811
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC Nameethyl 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylsulfamoyl)-2-methylindol-3-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2c(C)n(C/C(F)=C/CN)c3ccc(S(=O)(=O)N(C)C)cc23)c1
InChIInChI=1S/C24H28FN3O4S/c1-5-32-24(29)18-8-6-7-17(13-18)23-16(2)28(15-19(25)11-12-26)22-10-9-20(14-21(22)23)33(30,31)27(3)4/h6-11,13-14H,5,12,15,26H2,1-4H3/b19-11-
InChIKeyNXNSCGDXGSAYPX-ODLFYWEKSA-N
XLogP3.86
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 24825395
CID 24825395
CID 25190855
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CID 44192213
CID 44192213
CID 44193525
CID 44193525
CID 44214070
CID 44214070
CID 57395481
CID 57395481
CID 57395483
CID 57395483
CID 57399011
CID 57399011
CID 130302628
CID 130302628
CID 130302629
CID 130302629
CID 140959818
CID 140959818
CID 140959830
CID 140959830

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylsulfamoyl)-2-methylindol-3-yl]benzoate?
The IUPAC name of ethyl 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylsulfamoyl)-2-methylindol-3-yl]benzoate (CID 130340811) is ethyl 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylsulfamoyl)-2-methylindol-3-yl]benzoate.
What is the SMILES notation for ethyl 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylsulfamoyl)-2-methylindol-3-yl]benzoate?
The canonical SMILES for ethyl 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylsulfamoyl)-2-methylindol-3-yl]benzoate is CCOC(=O)c1cccc(-c2c(C)n(C/C(F)=C/CN)c3ccc(S(=O)(=O)N(C)C)cc23)c1.
What is the InChIKey of ethyl 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylsulfamoyl)-2-methylindol-3-yl]benzoate?
The InChIKey is NXNSCGDXGSAYPX-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-5-32-24(29)18-8-6-7-17(13-18)23-16(2)28(15-19(25)11-12-26)22-10-9-20(14-21(22)23)33(30,31)27(3)4/h6-11,13-14H,5,12,15,26H2,1-4H3/b19-11-.
What are the key properties of ethyl 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylsulfamoyl)-2-methylindol-3-yl]benzoate?
ethyl 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylsulfamoyl)-2-methylindol-3-yl]benzoate has a molecular weight of 473.57 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylsulfamoyl)-2-methylindol-3-yl]benzoate is sourced from PubChem (CID 130340811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).